N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C31H26N4O5S — CID 2481777

IUPACN-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3cc4oc5ccccc5c4cc3OC)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C31H26N4O5S/c1-37-21-13-11-20(12-14-21)35-30(19-7-6-8-22(15-19)38-2)33-34-31(35)41-18-29(36)32-25-17-27-24(16-28(25)39-3)23-9-4-5-10-26(23)40-27/h4-17H,18H2,1-3H3,(H,32,36)
InChIKeyDGGIEAAKYIHXKW-UHFFFAOYSA-N
MW566.64 g/mol
LogP6.59
Rot. Bonds9

About N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2481777) has the molecular formula C31H26N4O5S and a molecular weight of 566.64 g/mol. Its IUPAC name is N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2481777
Molecular FormulaC31H26N4O5S
Molecular Weight566.64 g/mol
Exact Mass566.16
IUPAC NameN-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3cc4oc5ccccc5c4cc3OC)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C31H26N4O5S/c1-37-21-13-11-20(12-14-21)35-30(19-7-6-8-22(15-19)38-2)33-34-31(35)41-18-29(36)32-25-17-27-24(16-28(25)39-3)23-9-4-5-10-26(23)40-27/h4-17H,18H2,1-3H3,(H,32,36)
InChIKeyDGGIEAAKYIHXKW-UHFFFAOYSA-N
XLogP6.59
TPSA100.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2946634
N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514154
N-(2-methoxydibenzofuran-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2617697
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2502994
N-(2-ethylphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042919
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2044546
2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 3554834
N-(2,6-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4261104
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 35960537
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3279104
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500733
N-(2-methoxydibenzofuran-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817085

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2481777) is N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3cc4oc5ccccc5c4cc3OC)nnc2-c2cccc(OC)c2)cc1.
What is the InChIKey of N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DGGIEAAKYIHXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O5S/c1-37-21-13-11-20(12-14-21)35-30(19-7-6-8-22(15-19)38-2)33-34-31(35)41-18-29(36)32-25-17-27-24(16-28(25)39-3)23-9-4-5-10-26(23)40-27/h4-17H,18H2,1-3H3,(H,32,36).
What are the key properties of N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 566.64 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2481777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).